N-[(4-fluorophenyl)methyl]-6-(3-methylbutanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide

C22H25FN2O3 — CID 53123375

IUPACN-[(4-fluorophenyl)methyl]-6-(3-methylbutanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCC(C)CC(=O)Nc1ccc2c(c1)CC(C(=O)NCc1ccc(F)cc1)CO2
InChIInChI=1S/C22H25FN2O3/c1-14(2)9-21(26)25-19-7-8-20-16(11-19)10-17(13-28-20)22(27)24-12-15-3-5-18(23)6-4-15/h3-8,11,14,17H,9-10,12-13H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyHDBFYUAHTUKVIH-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.68
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-6-(3-methylbutanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide

N-[(4-fluorophenyl)methyl]-6-(3-methylbutanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 53123375) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-6-(3-methylbutanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-6-(3-methylbutanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID53123375
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC NameN-[(4-fluorophenyl)methyl]-6-(3-methylbutanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCC(C)CC(=O)Nc1ccc2c(c1)CC(C(=O)NCc1ccc(F)cc1)CO2
InChIInChI=1S/C22H25FN2O3/c1-14(2)9-21(26)25-19-7-8-20-16(11-19)10-17(13-28-20)22(27)24-12-15-3-5-18(23)6-4-15/h3-8,11,14,17H,9-10,12-13H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyHDBFYUAHTUKVIH-UHFFFAOYSA-N
XLogP3.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-acetamido-N-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 53123420
(3R)-6-(3-methylbutanoylamino)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091285
N-[(4-methylphenyl)methyl]-6-(propanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
CID 53123403
(3R)-6-chloro-N-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 25465679
(3S)-N-[(4-methylphenyl)methyl]-6-(pentanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091269
(3R)-N-[(4-methylphenyl)methyl]-6-(pentanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091270
6-[(4-fluorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 53123288
6-chloro-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 17461192
(3S)-6-[(4-fluorobenzoyl)amino]-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091127
methyl 2-[[(3R)-6-(butanoylamino)-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetate
CID 95091078
(3R)-6-benzamido-N-(3-methylbutyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091374
N-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutanamide
CID 110726242

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-6-(3-methylbutanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-6-(3-methylbutanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide (CID 53123375) is N-[(4-fluorophenyl)methyl]-6-(3-methylbutanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-6-(3-methylbutanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-6-(3-methylbutanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide is CC(C)CC(=O)Nc1ccc2c(c1)CC(C(=O)NCc1ccc(F)cc1)CO2.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-6-(3-methylbutanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is HDBFYUAHTUKVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-14(2)9-21(26)25-19-7-8-20-16(11-19)10-17(13-28-20)22(27)24-12-15-3-5-18(23)6-4-15/h3-8,11,14,17H,9-10,12-13H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of N-[(4-fluorophenyl)methyl]-6-(3-methylbutanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide?
N-[(4-fluorophenyl)methyl]-6-(3-methylbutanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 384.45 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-6-(3-methylbutanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 53123375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).